Mrv1533005141515232D
12 12 0 0 0 0 999 V2000
-0.3571 0.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7696 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2545 -1.0566 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 0.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0948 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 2.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 1.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 0.0981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
5 8 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
3 6 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 7 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000910
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC(=O)C(\Cl)=C1/OC(=O)C(Cl)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/b4-3+
> <INCHI_KEY>
XJQKWSUIZRECMR-ONEGZZNKSA-N
> <FORMULA>
C6H2Cl2O4
> <MOLECULAR_WEIGHT>
208.98
> <EXACT_MASS>
207.9330139
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
16.122127954805908
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-chloro-2-[(2E)-4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid
> <ALOGPS_LOGP>
1.65
> <JCHEM_LOGP>
0.96086442
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0162366345607894
> <JCHEM_PKA_STRONGEST_BASIC>
-7.340337873775457
> <JCHEM_POLAR_SURFACE_AREA>
63.6
> <JCHEM_REFRACTIVITY>
42.90830000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.84e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
C6H2cl2O4
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20061
> <GENERIC_NAME>
2,5-Dichloro-carboxymethylenebut-2-en-4-olide
$$$$